Charge densities of transition-metal compounds.

Irreducible tensor operators formulism has been employed to derive basis set charge densities from the expressions of t 2 g and e g eigenstates. The resulting basis set has been utilized to generate and visualized charge densities of pure and hybrid charge densities of single d electron and many-electron systems of transition-metal compounds. The role-plays by spin–orbit coupling contribution in mixing the densities have been demonstrated. The ground states of pentagonal bipyramidal, square planar, and trigonal bipyramidal complexes are due to spin–orbit coupling. The resulting charge densities are in full agreement with previous works in the literature. [ABSTRACT FROM AUTHOR]